(2,3,5,6-tetramethylphenyl) thiocyanate

C11H13NS — CID 10702892

IUPAC(2,3,5,6-tetramethylphenyl) thiocyanate
SMILESCc1cc(C)c(C)c(SC#N)c1C
InChIInChI=1S/C11H13NS/c1-7-5-8(2)10(4)11(9(7)3)13-6-12/h5H,1-4H3
InChIKeyMTPMQOQKHLOSJH-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.49
Rot. Bonds1

About (2,3,5,6-tetramethylphenyl) thiocyanate

(2,3,5,6-tetramethylphenyl) thiocyanate (PubChem CID 10702892) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is (2,3,5,6-tetramethylphenyl) thiocyanate.

Molecular Properties

Compound Name(2,3,5,6-tetramethylphenyl) thiocyanate
PubChem CID10702892
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name(2,3,5,6-tetramethylphenyl) thiocyanate
SMILESCc1cc(C)c(C)c(SC#N)c1C
InChIInChI=1S/C11H13NS/c1-7-5-8(2)10(4)11(9(7)3)13-6-12/h5H,1-4H3
InChIKeyMTPMQOQKHLOSJH-UHFFFAOYSA-N
XLogP3.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetramethylphenyl) thiocyanate?
The IUPAC name of (2,3,5,6-tetramethylphenyl) thiocyanate (CID 10702892) is (2,3,5,6-tetramethylphenyl) thiocyanate.
What is the SMILES notation for (2,3,5,6-tetramethylphenyl) thiocyanate?
The canonical SMILES for (2,3,5,6-tetramethylphenyl) thiocyanate is Cc1cc(C)c(C)c(SC#N)c1C.
What is the InChIKey of (2,3,5,6-tetramethylphenyl) thiocyanate?
The InChIKey is MTPMQOQKHLOSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-7-5-8(2)10(4)11(9(7)3)13-6-12/h5H,1-4H3.
What are the key properties of (2,3,5,6-tetramethylphenyl) thiocyanate?
(2,3,5,6-tetramethylphenyl) thiocyanate has a molecular weight of 191.30 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetramethylphenyl) thiocyanate is sourced from PubChem (CID 10702892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).